3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one

C24H17BrO4 — CID 54706753

IUPAC3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c25-17-12-10-16(11-13-17)20(26)14-19(15-6-2-1-3-7-15)22-23(27)18-8-4-5-9-21(18)29-24(22)28/h1-13,19,27H,14H2
InChIKeyVUQAKYMROISCKU-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.67
Rot. Bonds5

About 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one

3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one (PubChem CID 54706753) has the molecular formula C24H17BrO4 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
PubChem CID54706753
Molecular FormulaC24H17BrO4
Molecular Weight449.30 g/mol
Exact Mass448.03
IUPAC Name3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c25-17-12-10-16(11-13-17)20(26)14-19(15-6-2-1-3-7-15)22-23(27)18-8-4-5-9-21(18)29-24(22)28/h1-13,19,27H,14H2
InChIKeyVUQAKYMROISCKU-UHFFFAOYSA-N
XLogP5.67
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54718697
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
CID 56998907
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
CID 57291068
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
CID 23708495

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one (CID 54706753) is 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one is O=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The InChIKey is VUQAKYMROISCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO4/c25-17-12-10-16(11-13-17)20(26)14-19(15-6-2-1-3-7-15)22-23(27)18-8-4-5-9-21(18)29-24(22)28/h1-13,19,27H,14H2.
What are the key properties of 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one has a molecular weight of 449.30 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54706753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).